NP-MRD: Showing NP-Card for Dynorphin B (NP0339127)

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Record Information

Version

2.0

Created at

2024-09-11 19:48:48 UTC

Updated at

2024-09-11 19:48:48 UTC

NP-MRD ID

NP0339127

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dynorphin B

Description

Dynorphin B, also known as rimorphin, belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Goldstein et al. Applied the synthetic peptide to the guinea ileum longitudinal muscle and found it to be an extraordinarily potent opioid peptide. Dynorphin B is a very strong basic compound (based on its pKa). When prodynorphin is cleaved during processing by proprotein convertase 2 (PC2), multiple active peptides are released: Dynorphin A, dynorphin B, and a/b-neo-endorphin. Dynorphins are stored in large (80-120 nm diameter) dense-core vesicles that are considerably larger than vesicles storing neurotransmitters.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303102016472D          

112114  0  0  1  0            999 V2000
   10.3679  -10.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6534  -11.0940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652303102016472D          

112114  0  0  1  0            999 V2000
   10.3679  -10.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6534  -11.0940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0339127

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)NC(CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C74H115N21O17/c1-40(2)34-53(91-68(107)54(36-44-18-10-8-11-19-44)86-58(100)39-84-57(99)38-85-62(101)48(76)35-46-25-27-47(97)28-26-46)67(106)89-51(24-17-33-83-74(80)81)63(102)87-50(23-16-32-82-73(78)79)64(103)90-52(29-30-56(77)98)65(104)92-55(37-45-20-12-9-13-21-45)69(108)88-49(22-14-15-31-75)66(105)93-59(41(3)4)70(109)94-60(42(5)6)71(110)95-61(43(7)96)72(111)112/h8-13,18-21,25-28,40-43,48-55,59-61,96-97H,14-17,22-24,29-39,75-76H2,1-7H3,(H2,77,98)(H,84,99)(H,85,101)(H,86,100)(H,87,102)(H,88,108)(H,89,106)(H,90,103)(H,91,107)(H,92,104)(H,93,105)(H,94,109)(H,95,110)(H,111,112)(H4,78,79,82)(H4,80,81,83)/t43-,48-,49+,50-,51?,52+,53-,54-,55?,59+,60+,61+/m1/s1

> <INCHI_KEY>
AGTSSZRZBSNTGQ-QHDWWRMQSA-N

> <FORMULA>
C74H115N21O17

> <MOLECULAR_WEIGHT>
1570.8354

> <EXACT_MASS>
1569.877981359

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
227

> <JCHEM_AVERAGE_POLARIZABILITY>
167.60547190913826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2R)-2-(2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanamido}-5-[(diaminomethylidene)amino]pentanamido]-4-carbamoylbutanamido]-3-phenylpropanamido}hexanamido]-3-methylbutanamido]-3-methylbutanamido]-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-7.616298332327929

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
9.399558129556457

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.29068370253398

> <JCHEM_PKA_STRONGEST_BASIC>
11.162749015561417

> <JCHEM_POLAR_SURFACE_AREA>
650.8899999999999

> <JCHEM_REFRACTIVITY>
408.73430000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2R)-2-(2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanamido}-5-[(diaminomethylidene)amino]pentanamido]-4-carbamoylbutanamido]-3-phenylpropanamido}hexanamido]-3-methylbutanamido]-3-methylbutanamido]-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      19.353 -19.939   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.020 -20.709   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.020 -22.249   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.686 -23.019   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      16.686 -24.559   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      15.352 -22.249   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      19.353 -23.019   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      19.353 -24.559   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      18.020 -25.329   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      20.687 -25.329   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.021 -24.559   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.021 -23.019   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.354 -25.329   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      20.687 -26.869   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      22.021 -27.639   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      23.354 -26.869   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      22.021 -29.179   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.354 -29.949   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.688 -29.179   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.354 -31.489   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      20.687 -29.949   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      20.687 -31.489   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      22.021 -32.259   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      19.353 -32.259   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.020 -31.489   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.020 -29.949   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.686 -29.179   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.686 -27.639   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      15.352 -26.869   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      19.353 -33.799   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      18.020 -34.569   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.686 -33.799   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      18.020 -36.109   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.686 -36.879   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.352 -36.109   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.019 -36.879   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.685 -36.109   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.685 -34.569   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.019 -33.799   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.352 -34.569   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      19.353 -36.879   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      20.687 -36.109   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      20.687 -34.569   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      22.021 -36.879   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      22.021 -38.419   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.687 -39.189   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.687 -40.729   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      19.353 -41.499   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0      22.021 -41.499   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      23.354 -36.109   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      24.688 -36.879   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      26.022 -36.109   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      24.688 -38.419   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      23.354 -39.171   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      23.338 -40.701   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      24.656 -41.481   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      24.640 -43.011   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      23.298 -43.767   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      23.282 -45.307   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      21.973 -42.983   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      26.022 -39.189   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      27.355 -38.419   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      27.355 -36.879   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      28.689 -39.189   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      28.689 -40.729   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      30.023 -41.499   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      30.023 -43.039   0.000  0.00  0.00           C+0
HETATM   68  N   UNK     0      31.357 -43.809   0.000  0.00  0.00           N+0
HETATM   69  C   UNK     0      31.357 -45.349   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0      30.023 -46.119   0.000  0.00  0.00           N+0
HETATM   71  N   UNK     0      32.690 -46.119   0.000  0.00  0.00           N+0
HETATM   72  N   UNK     0      30.023 -38.419   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0      31.357 -39.189   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      31.357 -40.729   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      32.690 -38.419   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      34.024 -39.189   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      34.024 -40.729   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      35.358 -41.499   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      32.690 -41.499   0.000  0.00  0.00           C+0
HETATM   80  N   UNK     0      32.690 -36.879   0.000  0.00  0.00           N+0
HETATM   81  C   UNK     0      34.024 -36.109   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      35.358 -36.879   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      34.024 -34.569   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      35.358 -33.799   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      35.358 -32.259   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      34.024 -31.489   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      34.024 -29.949   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      35.358 -29.179   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      36.691 -29.949   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      36.691 -31.489   0.000  0.00  0.00           C+0
HETATM   91  N   UNK     0      32.690 -33.799   0.000  0.00  0.00           N+0
HETATM   92  C   UNK     0      31.357 -34.569   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      31.357 -36.109   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      30.023 -33.799   0.000  0.00  0.00           C+0
HETATM   95  N   UNK     0      30.023 -32.259   0.000  0.00  0.00           N+0
HETATM   96  C   UNK     0      28.689 -31.489   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0      27.355 -32.259   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0      28.689 -29.949   0.000  0.00  0.00           C+0
HETATM   99  N   UNK     0      30.023 -29.179   0.000  0.00  0.00           N+0
HETATM  100  C   UNK     0      30.023 -27.639   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0      31.357 -26.869   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0      28.689 -26.869   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      28.689 -25.329   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      27.355 -24.559   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      26.022 -25.329   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      24.688 -24.559   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      24.688 -23.019   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      26.022 -22.249   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      27.355 -23.019   0.000  0.00  0.00           C+0
HETATM  110  O   UNK     0      23.354 -22.249   0.000  0.00  0.00           O+0
HETATM  111  N   UNK     0      27.355 -27.639   0.000  0.00  0.00           N+0
HETATM  112  O   UNK     0      16.686 -19.939   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3  112                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   24   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   35   39                                                       
CONECT   41   33   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   44   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   61                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   53   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   72                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   64   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76   80                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   75   81                                                       
CONECT   81   80   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81   84   91                                                  
CONECT   84   83   85                                                       
CONECT   85   84   86   90                                                  
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   85   89                                                       
CONECT   91   83   92                                                       
CONECT   92   91   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97   98                                                  
CONECT   97   96                                                            
CONECT   98   96   99                                                       
CONECT   99   98  100                                                       
CONECT  100   99  101  102                                                  
CONECT  101  100                                                            
CONECT  102  100  103  111                                                  
CONECT  103  102  104                                                       
CONECT  104  103  105  109                                                  
CONECT  105  104  106                                                       
CONECT  106  105  107                                                       
CONECT  107  106  108  110                                                  
CONECT  108  107  109                                                       
CONECT  109  104  108                                                       
CONECT  110  107                                                            
CONECT  111  102                                                            
CONECT  112    2                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  228    0
END

View in JSmol

Synonyms

Value	Source
Prodynorphin 228-240	HMDB
Rimorphin	HMDB
Tyr-gly-gly-phe-leu-arg-arg-GLN-phe-lys-val-val-THR	HMDB
(2S,3R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-6-amino-2-[(2-{[(2S)-2-{[(2R)-2-[(2-{[(2R)-2-{[(2R)-2-({2-[(2-{[(2R)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxyhexylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxybutanoate	Generator
Dynorphin b	MeSH

Chemical Formula

C₇₄H₁₁₅N₂₁O₁₇

Average Mass

1570.8354 Da

Monoisotopic Mass

1569.87798 Da

IUPAC Name

(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2R)-2-(2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanamido}-5-[(diaminomethylidene)amino]pentanamido]-4-carbamoylbutanamido]-3-phenylpropanamido}hexanamido]-3-methylbutanamido]-3-methylbutanamido]-3-hydroxybutanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)NC(CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O

InChI Identifier

InChI=1S/C74H115N21O17/c1-40(2)34-53(91-68(107)54(36-44-18-10-8-11-19-44)86-58(100)39-84-57(99)38-85-62(101)48(76)35-46-25-27-47(97)28-26-46)67(106)89-51(24-17-33-83-74(80)81)63(102)87-50(23-16-32-82-73(78)79)64(103)90-52(29-30-56(77)98)65(104)92-55(37-45-20-12-9-13-21-45)69(108)88-49(22-14-15-31-75)66(105)93-59(41(3)4)70(109)94-60(42(5)6)71(110)95-61(43(7)96)72(111)112/h8-13,18-21,25-28,40-43,48-55,59-61,96-97H,14-17,22-24,29-39,75-76H2,1-7H3,(H2,77,98)(H,84,99)(H,85,101)(H,86,100)(H,87,102)(H,88,108)(H,89,106)(H,90,103)(H,91,107)(H,92,104)(H,93,105)(H,94,109)(H,95,110)(H,111,112)(H4,78,79,82)(H4,80,81,83)/t43-,48-,49+,50-,51?,52+,53-,54-,55?,59+,60+,61+/m1/s1

InChI Key

AGTSSZRZBSNTGQ-QHDWWRMQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Tyrosine or derivatives
Phenylalanine or derivatives
Glutamine or derivatives
Leucine or derivatives
N-acyl-alpha-amino acid
Valine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Phenol
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Fatty amide
Hydroxy acid
N-acyl-amine
Fatty acyl
Amino acid or derivatives
Secondary carboxylic acid amide
Secondary alcohol
Amino acid
Primary carboxylic acid amide
Carboxamide group
Guanidine
Carboximidamide
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Alcohol
Organic oxygen compound
Primary aliphatic amine
Carbonyl group
Organic nitrogen compound
Amine
Organopnictogen compound
Primary amine
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.3	ALOGPS
logP	-7.6	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	11.16	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	22	ChemAxon
Polar Surface Area	650.89 Å²	ChemAxon
Rotatable Bond Count	51	ChemAxon
Refractivity	408.73 m³·mol⁻¹	ChemAxon
Polarizability	167.61 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0012938

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029218

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dynorphin B

METLIN ID

Not Available

PubChem Compound

53481558

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Dynorphin B (NP0339127)

MOL for NP0339127 (Dynorphin B)

3D MOL for NP0339127 (Dynorphin B)

3D SDF for NP0339127 (Dynorphin B)

3D-SDF for NP0339127 (Dynorphin B)

PDB for NP0339127 (Dynorphin B)

3D PDB for NP0339127 (Dynorphin B)

SMILES for NP0339127 (Dynorphin B)

INCHI for NP0339127 (Dynorphin B)

Structure for NP0339127 (Dynorphin B)

3D Structure for NP0339127 (Dynorphin B)